GENERAL INFO

Title: 000202441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 4 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1523.38231215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1200 -1.0074 5.9013 6.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4594 -181.1662 -197.0111 -5.5552 2.5708 -2.7819

JOB |

Energies

Energy Value Units
SCF Done: -1523.38213839 Eh
Zero-point correction 0.464927 Eh
Thermal correction to Energy 0.495096 Eh
Thermal correction to Enthalpy 0.496040 Eh
Thermal correction to Gibbs Free Energy 0.400754 Eh
Sum of electronic and zero-point Energies -1522.917212 Eh
Sum of electronic and thermal Energies -1522.887042 Eh
Sum of electronic and thermal Enthalpies -1522.886098 Eh
Sum of electronic and thermal Free Energies -1522.981384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1943 5.8974 3.0617 6.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3256 -188.7723 -188.3663 -1.3842 5.8562 -5.6289

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